GENERAL INFO

Title: 000043697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 N 1 O 6 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1734.71645819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4660 -0.6142 -0.1849 0.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4148 -138.3843 -148.8698 68.1661 -1.6168 -1.3652

JOB |

Energies

Energy Value Units
SCF Done: -1734.71645377 Eh
Zero-point correction 0.363231 Eh
Thermal correction to Energy 0.391074 Eh
Thermal correction to Enthalpy 0.392018 Eh
Thermal correction to Gibbs Free Energy 0.293963 Eh
Sum of electronic and zero-point Energies -1734.353222 Eh
Sum of electronic and thermal Energies -1734.325380 Eh
Sum of electronic and thermal Enthalpies -1734.324436 Eh
Sum of electronic and thermal Free Energies -1734.422491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4654 -0.6178 0.1742 0.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5009 -138.2895 -148.8261 -68.1370 -2.8503 1.4907

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